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189631-77-4 | 2,7-Decadienedioic acid, 3,7-dimethyl-
CAS No: 189631-77-4 Catalog No: AG002DUG MDL No:
Product Description
Catalog Number:
AG002DUG
Chemical Name:
2,7-Decadienedioic acid, 3,7-dimethyl-
CAS Number:
189631-77-4
Molecular Formula:
C12H18O4
Molecular Weight:
226.2689
IUPAC Name:
3,7-dimethyldeca-2,7-dienedioic acid
InChI:
InChI=1S/C12H18O4/c1-9(6-7-11(13)14)4-3-5-10(2)8-12(15)16/h6,8H,3-5,7H2,1-2H3,(H,13,14)(H,15,16)
InChI Key:
KSRDBWKRNKJWQI-UHFFFAOYSA-N
SMILES:
CC(=CCC(=O)O)CCCC(=CC(=O)O)C
Properties
Complexity:
313
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.121g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
226.272g/mol
Monoisotopic Mass:
226.121g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
2.7
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